3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-1.2021 3.0921 0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0770 -2.5010 1.7578 O 0 5 0 0 0 0 0 0 0 0 0 0
1.0601 -1.6351 1.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 0.9032 -0.5082 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5045 0.3972 0.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 -1.6327 1.3645 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.3849 -0.1608 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 -0.1056 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5375 0.9203 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 1.0289 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9166 -1.2954 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0199 2.0398 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5883 -1.1865 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 2.0939 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8569 0.3796 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5296 0.3905 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7206 -0.6090 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 -2.3601 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1062 -2.3058 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0589 -0.6035 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3238 1.3736 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6619 1.3791 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9604 0.3972 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2476 1.0927 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8835 -1.3769 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6341 -1.1657 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 2.9629 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3983 -3.2316 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7721 -3.1350 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7583 -1.3604 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6923 2.1785 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0181 2.1632 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3271 -0.6233 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0967 0.9334 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5748 0.8812 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3140 2.8905 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 36 1 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 2 0 0 0 0
10 14 2 0 0 0 0
10 24 1 0 0 0 0
11 18 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 22 2 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-methyl-2-nitrophenyl)diazenyl]naphthalen-2-ol
4.2 InChl
InChI=1S/C17H13N3O3/c1-11-6-8-14(15(10-11)20(22)23)18-19-17-13-5-3-2-4-12(13)7-9-16(17)21/h2-10,21H,1H3
4.3 InChlKey
ZLFVRXUOSPRRKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC=CC=C32)O)[N+](=O)[O-]
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
